Abstract
Unrestricted density functional calculations have revealed spin-polarized electronic structures of a charged gold-thiolate cluster [Au 25(SCH 3) 18] n with a core-in-cage structure [Au 7–(AuSCH 3) 18]. The charged states vary from 3− to 3+. The optimized structures in the different charged states show only minor geometrical changes. For n = 2−, three parallel spins are found to be localized at the Au 7 core cluster, and hence high magnetic anisotropy is expected because the core cluster has a nearly planar geometry. These features are ascribed to a unique structure of the present gold-thiolate cluster, Au 25(SCH 3) 18, that the Au 7 core cluster is protected by the robust (AuSCH 3) 18 cage.
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